5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C14H13N3O2S2 — CID 98188077

IUPAC5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESO=c1c2sc3ncccc3c2[nH]c(=S)n1C[C@H]1CCCO1
InChIInChI=1S/C14H13N3O2S2/c18-13-11-10(9-4-1-5-15-12(9)21-11)16-14(20)17(13)7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H,16,20)/t8-/m1/s1
InChIKeyXNZAWTHISCLOHX-MRVPVSSYSA-N
MW319.41 g/mol
LogP2.85
Rot. Bonds2

About 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 98188077) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

Compound Name5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
PubChem CID98188077
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESO=c1c2sc3ncccc3c2[nH]c(=S)n1C[C@H]1CCCO1
InChIInChI=1S/C14H13N3O2S2/c18-13-11-10(9-4-1-5-15-12(9)21-11)16-14(20)17(13)7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H,16,20)/t8-/m1/s1
InChIKeyXNZAWTHISCLOHX-MRVPVSSYSA-N
XLogP2.85
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 95186479
N-cyclopentyl-2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
CID 53006723
N-cyclohexyl-2-[4,6-dioxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
CID 93065902
N-cyclohexyl-2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide
CID 93065903
5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 11230382
2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(4-methylphenyl)acetamide
CID 53072971
4-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071570
2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53072997
2-[4,6-dioxo-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 95071784
N-(4-chlorophenyl)-2-[[6-oxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770971
6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 27519494
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-[[(2R)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071263

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The IUPAC name of 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 98188077) is 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.
What is the SMILES notation for 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The canonical SMILES for 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is O=c1c2sc3ncccc3c2[nH]c(=S)n1C[C@H]1CCCO1.
What is the InChIKey of 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The InChIKey is XNZAWTHISCLOHX-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c18-13-11-10(9-4-1-5-15-12(9)21-11)16-14(20)17(13)7-8-3-2-6-19-8/h1,4-5,8H,2-3,6-7H2,(H,16,20)/t8-/m1/s1.
What are the key properties of 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 319.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-oxolan-2-yl]methyl]-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 98188077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).